material

CoGe

ID:

mp-21237

DOI:

10.17188/1196510


Tags: Cobalt germanide (1/1)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.217 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
8.17 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.010 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.004 132.2
InP (mp-20351) <1 0 0> <0 1 0> 0.021 284.8
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.024 314.8
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.032 296.3
Te2W (mp-22693) <0 1 0> <0 1 1> 0.036 216.0
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.056 252.8
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.059 341.8
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.070 151.7
Al (mp-134) <1 1 0> <1 0 1> 0.071 252.8
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.075 202.3
Te2Mo (mp-602) <0 0 1> <0 1 1> 0.077 144.0
SiO2 (mp-6930) <1 1 1> <1 0 -1> 0.140 313.9
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.147 228.5
Te2Mo (mp-602) <1 1 1> <1 1 -1> 0.147 290.0
BN (mp-984) <1 0 0> <0 0 1> 0.150 176.2
Te2Mo (mp-602) <1 1 0> <0 1 1> 0.157 288.1
BN (mp-984) <0 0 1> <1 0 0> 0.157 129.6
C (mp-48) <1 1 0> <1 0 0> 0.175 166.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.179 222.2
GaTe (mp-542812) <1 0 1> <1 0 0> 0.183 296.3
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.196 296.3
Cu (mp-30) <1 1 1> <1 1 1> 0.196 228.5
AlN (mp-661) <0 0 1> <1 0 0> 0.197 203.7
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.199 259.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.199 222.2
GaN (mp-804) <1 1 1> <1 1 -1> 0.206 217.5
Au (mp-81) <1 1 1> <1 0 0> 0.213 333.3
CdS (mp-672) <1 0 0> <1 1 1> 0.228 228.5
InSb (mp-20012) <1 1 0> <1 0 1> 0.230 252.8
C (mp-48) <1 1 1> <1 1 0> 0.232 299.5
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.237 259.2
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.240 314.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.252 220.3
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.253 148.1
LaF3 (mp-905) <1 0 0> <1 0 -1> 0.256 269.1
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.259 252.8
CdTe (mp-406) <1 1 0> <1 0 1> 0.260 252.8
C (mp-48) <1 0 1> <1 0 -1> 0.264 179.4
MgAl2O4 (mp-3536) <1 1 0> <0 1 0> 0.264 284.8
Ag (mp-124) <1 0 0> <1 0 0> 0.268 222.2
Ag (mp-124) <1 1 1> <1 0 0> 0.273 333.3
TiO2 (mp-390) <1 0 0> <1 0 0> 0.277 37.0
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.281 216.0
C (mp-48) <1 0 0> <0 0 1> 0.292 176.2
Mg (mp-153) <1 1 1> <0 1 1> 0.305 216.0
LiF (mp-1138) <1 1 1> <1 0 0> 0.306 259.2
LiGaO2 (mp-5854) <1 0 0> <1 0 -1> 0.313 313.9
GaP (mp-2490) <1 1 0> <1 0 1> 0.315 252.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.318 176.2
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.329 308.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
202 106 90 0 -21 0
106 284 106 0 0 0
90 106 314 0 -11 0
0 0 0 96 0 -8
-21 0 -11 0 69 0
0 0 0 -8 0 94
Compliance Tensor Sij (10-12Pa-1)
6.8 -2.1 -1.2 0 1.9 0
-2.1 4.7 -1 0 -0.8 0
-1.2 -1 3.9 0 0.3 0
0 0 0 10.5 0 0.9
1.9 -0.8 0.3 0 15.2 0
0 0 0 0.9 0 10.8
Shear Modulus GV
85 GPa
Bulk Modulus KV
156 GPa
Shear Modulus GR
80 GPa
Bulk Modulus KR
148 GPa
Shear Modulus GVRH
82 GPa
Bulk Modulus KVRH
152 GPa
Elastic Anisotropy
0.37
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
256
U Values
--
Pseudopotentials
VASP PAW: Co Ge_d
Final Energy/Atom
-6.0833 eV
Corrected Energy
-48.6664 eV
-48.6664 eV = -48.6664 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43677
  • 623423

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)